MMsINC Database Search


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MMsINC code: MMs02458477

Type: Ionized
Formula: C₁₈H₂₁N₂O₃S+

SMILES:

S1c2c(C(=O)c3cc(O)ccc13)c(NCC[NH2+]CCO)ccc2C

InChI:

InChI=1/C18H20N2O3S/c1-11-2-4-14(20-7-6-19-8-9-21)16-17(23)13-10-12(22)3-5-15(13)24-18(11)16/h2-5,10,19-22H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9018 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -3.19673	SlogP: 1.36382	Reactive groups: 0

Topological Properties
Globularity: 0.0179456	Sterimol/B1: 2.48642	Sterimol/B2: 2.63669	Sterimol/B3: 2.78557
Sterimol/B4: 10.5767	Sterimol/L: 16.8916

Surface and Volume Properties
Accessible surface: 610.519	Positive charged surface: 422.894	Negative charged surface: 187.625	Volume: 325.875
Hydrophobic surface: 430.8	Hydrophilic surface: 179.719

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02458476
NCID-ZINC05392838